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{{STRUCTURE_3js3|  PDB=3js3  |  SCENE=  }}
===Crystal structure of type I 3-dehydroquinate dehydratase (aroD) from Clostridium difficile with covalent reaction intermediate===
{{ABSTRACT_PUBMED_21087925}}


==About this Structure==
==Crystal structure of type I 3-dehydroquinate dehydratase (aroD) from Clostridium difficile with covalent reaction intermediate==
[[3js3]] is a 4 chain structure with sequence from [http://en.wikipedia.org/wiki/Clostridium_difficile_630 Clostridium difficile 630]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3JS3 OCA].  
<StructureSection load='3js3' size='340' side='right'caption='[[3js3]], [[Resolution|resolution]] 2.20&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[3js3]] is a 4 chain structure with sequence from [https://en.wikipedia.org/wiki/Clostridioides_difficile_630 Clostridioides difficile 630]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3JS3 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3JS3 FirstGlance]. <br>
</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.2&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DHS:3-AMINO-4,5-DIHYDROXY-CYCLOHEX-1-ENECARBOXYLATE'>DHS</scene></td></tr>
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3js3 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3js3 OCA], [https://pdbe.org/3js3 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3js3 RCSB], [https://www.ebi.ac.uk/pdbsum/3js3 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3js3 ProSAT], [https://www.topsan.org/Proteins/CSGID/3js3 TOPSAN]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/AROD_CLOD6 AROD_CLOD6]
== Evolutionary Conservation ==
[[Image:Consurf_key_small.gif|200px|right]]
Check<jmol>
  <jmolCheckbox>
    <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/js/3js3_consurf.spt"</scriptWhenChecked>
    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview03.spt</scriptWhenUnchecked>
    <text>to colour the structure by Evolutionary Conservation</text>
  </jmolCheckbox>
</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=3js3 ConSurf].
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
The biosynthetic shikimate pathway consists of seven enzymes that catalyze sequential reactions to generate chorismate, a critical branch point in the synthesis of the aromatic amino acids. The third enzyme in the pathway, dehydroquinate dehydratase (DHQD), catalyzes the dehydration of 3-dehydroquinate to 3-dehydroshikimate. We present three crystal structures of the type I DHQD from the intestinal pathogens Clostridium difficile and Salmonella enterica. Structures of the enzyme with substrate and covalent pre- and post-dehydration reaction intermediates provide snapshots of successive steps along the type I DHQD-catalyzed reaction coordinate. These structures reveal that the position of the substrate within the active site does not appreciably change upon Schiff base formation. The intermediate state structures reveal a reaction state-dependent behavior of His-143 in which the residue adopts a conformation proximal to the site of catalytic dehydration only when the leaving group is present. We speculate that His-143 is likely to assume differing catalytic roles in each of its observed conformations. One conformation of His-143 positions the residue for the formation/hydrolysis of the covalent Schiff base intermediates, whereas the other conformation positions the residue for a role in the catalytic dehydration event. The fact that the shikimate pathway is absent from humans makes the enzymes of the pathway potential targets for the development of non-toxic antimicrobials. The structures and mechanistic insight presented here may inform the design of type I DHQD enzyme inhibitors.


==Reference==
Insights into the mechanism of type I dehydroquinate dehydratases from structures of reaction intermediates.,Light SH, Minasov G, Shuvalova L, Duban ME, Caffrey M, Anderson WF, Lavie A J Biol Chem. 2011 Feb 4;286(5):3531-9. Epub 2010 Nov 18. PMID:21087925<ref>PMID:21087925</ref>
<ref group="xtra">PMID:021087925</ref><references group="xtra"/><references/>
 
[[Category: 3-dehydroquinate dehydratase]]
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
[[Category: Clostridium difficile 630]]
</div>
[[Category: Anderson, W F.]]
<div class="pdbe-citations 3js3" style="background-color:#fffaf0;"></div>
[[Category: CSGID, Center for Structural Genomics of Infectious Diseases.]]
 
[[Category: Dubrovska, I.]]
==See Also==
[[Category: Light, S H.]]
*[[Dehydroquinase 3D structures|Dehydroquinase 3D structures]]
[[Category: Minasov, G.]]
== References ==
[[Category: Peterson, S N.]]
<references/>
[[Category: Shuvalova, L.]]
__TOC__
[[Category: Winsor, J.]]
</StructureSection>
[[Category: Amino-acid biosynthesis]]
[[Category: Clostridioides difficile 630]]
[[Category: Arod]]
[[Category: Large Structures]]
[[Category: Aromatic amino acid biosynthesis]]
[[Category: Anderson WF]]
[[Category: Center for structural genomics of infectious disease]]
[[Category: Dubrovska I]]
[[Category: Covalent reaction intermediate]]
[[Category: Light SH]]
[[Category: Csgid]]
[[Category: Minasov G]]
[[Category: Lyase]]
[[Category: Peterson SN]]
[[Category: Schiff base]]
[[Category: Shuvalova L]]
[[Category: Structural genomic]]
[[Category: Winsor J]]
[[Category: Type i 3-dehydroquinate dehydratase]]
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